Chlorine in PDB 4fc0: Crystal Structure of Human Kinase Domain of B-Raf with A Dfg-Out Inhibitor

All present enzymatic activity of Crystal Structure of Human Kinase Domain of B-Raf with A Dfg-Out Inhibitor:
2.7.11.1;

The structure of Crystal Structure of Human Kinase Domain of B-Raf with A Dfg-Out Inhibitor, PDB code: 4fc0 was solved by J.K.Yano, K.Aertgeerts, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.95
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	109.968, 109.968, 145.973, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 24.3

The structure of Crystal Structure of Human Kinase Domain of B-Raf with A Dfg-Out Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Kinase Domain of B-Raf with A Dfg-Out Inhibitor (pdb code 4fc0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Kinase Domain of B-Raf with A Dfg-Out Inhibitor, PDB code: 4fc0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Kinase Domain of B-Raf with A Dfg-Out Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Kinase Domain of B-Raf with A Dfg-Out Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl901 b:32.3 occ:1.00 CL2 A:0T2901 0.0 32.3 1.0 C23 A:0T2901 1.7 30.9 1.0 C16 A:0T2901 2.7 32.4 1.0 C12 A:0T2901 2.7 28.9 1.0 O17 A:0T2901 2.9 34.7 1.0 O11 A:0T2901 3.1 25.8 1.0 C10 A:0T2901 3.1 26.3 1.0 C21 A:0T2901 3.1 36.5 1.0 N22 A:0T2901 3.2 37.2 1.0 CD2 A:LEU504 3.3 21.3 1.0 C18 A:0T2901 3.6 35.8 1.0 CA A:GLY592 3.9 24.6 1.0 N A:ASP593 3.9 25.5 1.0 C15 A:0T2901 4.0 32.0 1.0 C13 A:0T2901 4.0 29.8 1.0 N9 A:0T2901 4.1 23.7 1.0 CG A:LEU504 4.2 23.4 1.0 C A:GLY592 4.2 24.6 1.0 CD2 A:LEU513 4.5 17.6 1.0 C14 A:0T2901 4.5 31.1 1.0 CB A:LEU513 4.6 16.9 1.0 C19 A:0T2901 4.6 35.3 1.0 C20 A:0T2901 4.7 36.0 1.0 CD1 A:LEU504 4.7 23.8 1.0 O A:ILE591 4.8 24.0 1.0 CB A:ASP593 4.9 26.9 1.0 CA A:ASP593 5.0 25.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Kinase Domain of B-Raf with A Dfg-Out Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Kinase Domain of B-Raf with A Dfg-Out Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:36.6 occ:1.00 CL2 B:0T2901 0.0 36.6 1.0 C23 B:0T2901 1.7 32.6 1.0 C16 B:0T2901 2.7 32.7 1.0 C12 B:0T2901 2.7 30.7 1.0 O17 B:0T2901 2.9 33.2 1.0 O11 B:0T2901 3.0 29.0 1.0 C10 B:0T2901 3.1 28.8 1.0 C21 B:0T2901 3.3 33.4 1.0 CD2 B:LEU504 3.3 22.9 1.0 N22 B:0T2901 3.5 33.6 1.0 C18 B:0T2901 3.6 33.5 1.0 CA B:GLY592 3.9 27.8 1.0 C15 B:0T2901 4.0 31.9 1.0 C13 B:0T2901 4.0 30.8 1.0 N B:ASP593 4.1 31.5 1.0 N9 B:0T2901 4.1 26.1 1.0 CG B:LEU504 4.1 23.8 1.0 C20 B:0T2901 4.3 33.1 1.0 C B:GLY592 4.3 28.8 1.0 C14 B:0T2901 4.5 31.2 1.0 CB B:LEU513 4.5 19.1 1.0 O B:ILE591 4.5 24.7 1.0 CD1 B:LEU504 4.6 24.7 1.0 CD2 B:LEU513 4.7 21.1 1.0 C19 B:0T2901 4.9 33.6 1.0 CG2 B:ILE512 5.0 18.6 1.0

M.Hirose, M.Okaniwa, T.Miyazaki, T.Imada, T.Ohashi, Y.Tanaka, T.Arita, M.Yabuki, T.Kawamoto, S.Tsutsumi, A.Sumita, T.Takagi, B.C.Sang, J.Yano, K.Aertgeerts, S.Yoshida, T.Ishikawa. Design and Synthesis of Novel Dfg-Out Raf/Vascular Endothelial Growth Factor Receptor 2 (VEGFR2) Inhibitors: 3. Evaluation of 5-Amino-Linked Thiazolo[5,4-D]Pyrimidine and Thiazolo[5,4-B]Pyridine Derivatives. Bioorg.Med.Chem. V. 20 5600 2012.
ISSN: ISSN 0968-0896
PubMed: 22883026
DOI: 10.1016/J.BMC.2012.07.032